Exploring the inhibitory potential of novel piperidine-derivatives against main protease (M<sup>pro</sup>) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis.

Rafique, Amina; Muhammad, Shabbir; Iqbal, Javed; Al-Sehemi, Abdullah G; Alshahrani, Mohammad Y; Ayub, Khurshid; Gilani, Mazhar Amjad

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (M^pro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis.

Rafique, Amina; Muhammad, Shabbir; Iqbal, Javed; Al-Sehemi, Abdullah G; Alshahrani, Mohammad Y; Ayub, Khurshid; Gilani, Mazhar Amjad.

Afiliação

Rafique A; Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.
Muhammad S; Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
Iqbal J; Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.
Al-Sehemi AG; Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
Alshahrani MY; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Khalid University, P.O. Box 61413, Abha 9088, Saudi Arabia.
Ayub K; Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, KPK 22060, Pakistan.
Gilani MA; Department of Chemistry, COMSATS University Islamabad, Lahore Campus, Lahore, Pakistan.

J Mol Liq ; 382: 121904, 2023 Jul 15.

Article em En | MEDLINE | ID: mdl-37151376

Palavras-chave

COVID-19 (6LU7); Molecular docking; Molecular dynamics; Piperidine inhibitors; Quantum computational methods; SARS-CoV-2

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Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Mol Liq Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Paquistão